BioLiP

PDB

BioLiP

PDB CCD ID:

BBK

Number of entries in BioLiP:

Chemical formula:

C8 H15 N O5 S

InChI:

InChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

InChIKey:

DYCCLPFFILCZGU-CBQIKETKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O)[C@@H]1O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)S[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6	CC(=O)NC1C(C(C(SC1O)CO)O)O
OpenEye OEToolkits 1.7.6	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](S[C@@H]1O)CO)O)O
ACDLabs 12.01	C1(O)C(C(O)C(C(S1)CO)O)NC(C)=O

Name:

2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose;
2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose;
2-acetamido-2-deoxy-5-thio-alpha-D-galactose;
2-acetamido-2-deoxy-5-thio-D-galactose;
2-acetamido-2-deoxy-5-thio-galactose

ZINC:

ZINC000098208695

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).